WAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | sing | 1.40Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | O1 | sing | 1.43Å | 1.41Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| O1 | C8 | sing | 1.43Å | 1.40Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C4 | C5 | 119.6° | 120.0° |
| N | C4 | C3 | 120.4° | 120.0° |
| C4 | N | H10 | 109.5° | 120.0° |
| C4 | N | H11 | 109.5° | 120.0° |
| C4 | C5 | C | 119.5° | 120.2° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C4 | C5 | H8 | 120.2° | 119.9° |
| C5 | C | C1 | 120.7° | 120.2° |
| C | C5 | H8 | 120.2° | 119.9° |
| C5 | C | H12 | 119.7° | 119.9° |
| C4 | C3 | C2 | 118.6° | 119.8° |
| C4 | C3 | H9 | 120.7° | 120.1° |
| C | C1 | C2 | 119.3° | 120.1° |
| C | C1 | H7 | 120.3° | 119.9° |
| C1 | C | H12 | 119.7° | 119.9° |
| C3 | C2 | C1 | 121.9° | 119.7° |
| C3 | C2 | C6 | 120.0° | 120.1° |
| C2 | C3 | H9 | 120.7° | 120.1° |
| C1 | C2 | C6 | 118.1° | 120.1° |
| C2 | C1 | H7 | 120.3° | 120.0° |
| C2 | C6 | O | 121.3° | 120.0° |
| C2 | C6 | N1 | 117.8° | 120.0° |
| O | C6 | N1 | 121.0° | 120.0° |
| C6 | N1 | C10 | 119.7° | 121.0° |
| C6 | N1 | C7 | 120.9° | 121.0° |
| C10 | N1 | C7 | 113.7° | 118.0° |
| N1 | C10 | C9 | 109.5° | 108.4° |
| N1 | C10 | H13 | 109.4° | 109.7° |
| N1 | C10 | H14 | 109.5° | 109.7° |
| N1 | C7 | C8 | 111.4° | 108.4° |
| N1 | C7 | H1 | 109.0° | 109.7° |
| N1 | C7 | H2 | 109.0° | 109.7° |
| C10 | C9 | O1 | 112.9° | 109.2° |
| C10 | C9 | H5 | 108.6° | 109.5° |
| C10 | C9 | H6 | 108.6° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.7° |
| C9 | C10 | H14 | 109.5° | 109.7° |
| C9 | O1 | C8 | 115.9° | 114.2° |
| O1 | C9 | H5 | 108.6° | 109.5° |
| O1 | C9 | H6 | 108.6° | 109.5° |
| C7 | C8 | O1 | 110.1° | 109.2° |
| C8 | C7 | H1 | 109.0° | 109.7° |
| C8 | C7 | H2 | 109.0° | 109.6° |
| C7 | C8 | H3 | 109.3° | 109.5° |
| C7 | C8 | H4 | 109.3° | 109.5° |
| O1 | C8 | H3 | 109.3° | 109.5° |
| O1 | C8 | H4 | 109.3° | 109.6° |
| H1 | C7 | H2 | 109.5° | 109.7° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H10 | N | H11 | 109.5° | 120.0° |
| H13 | C10 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C5 | C3 | 179.9° | 179.8° |
| N | C4 | C5 | C | 179.9° | 180.0° |
| N | C4 | C3 | C2 | 179.5° | 179.7° |
| N | C4 | C5 | H8 | 0.1° | 0.2° |
| N | C4 | C3 | H9 | 0.5° | 0.3° |
| C4 | N | H10 | H11 | 120.0° | 180.0° |
| C4 | C5 | C | H8 | 180.0° | 179.8° |
| C4 | C5 | C | C1 | 0.4° | 0.1° |
| C5 | C4 | C3 | C2 | 0.4° | 0.5° |
| C5 | C4 | C3 | H9 | 179.6° | 179.9° |
| C5 | C4 | N | H10 | 180.0° | 0.0° |
| C5 | C4 | N | H11 | 60.0° | 180.0° |
| C4 | C5 | C | H12 | 179.6° | 179.9° |
| C | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | C | C1 | H12 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.1° | 0.1° |
| C5 | C | C1 | H7 | 179.9° | 179.7° |
| C4 | C3 | C2 | H9 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 0.9° | 0.5° |
| C4 | C3 | C2 | C6 | 176.8° | 179.5° |
| C3 | C4 | C5 | H8 | 179.8° | 180.0° |
| C3 | C4 | N | H10 | 0.1° | 179.8° |
| C3 | C4 | N | H11 | 120.1° | 0.2° |
| C | C1 | C2 | C3 | 0.8° | 0.2° |
| C | C1 | C2 | H7 | 180.0° | 179.8° |
| C | C1 | C2 | C6 | 177.0° | 179.8° |
| C1 | C | C5 | H8 | 179.6° | 179.7° |
| C3 | C2 | C1 | C6 | 177.7° | 180.0° |
| C3 | C2 | C6 | O | 106.0° | 38.3° |
| C3 | C2 | C6 | N1 | 74.2° | 141.8° |
| C3 | C2 | C1 | H7 | 179.2° | 180.0° |
| C1 | C2 | C6 | O | 71.7° | 141.8° |
| C1 | C2 | C6 | N1 | 108.1° | 38.2° |
| C1 | C2 | C3 | H9 | 179.1° | 180.0° |
| C2 | C1 | C | H12 | 179.9° | 179.9° |
| C2 | C6 | O | N1 | 179.8° | 180.0° |
| C2 | C6 | N1 | C10 | 29.9° | 174.2° |
| C2 | C6 | N1 | C7 | 178.4° | 6.1° |
| C6 | C2 | C1 | H7 | 3.0° | 0.0° |
| C6 | C2 | C3 | H9 | 3.2° | 0.1° |
| O | C6 | N1 | C10 | 149.9° | 5.8° |
| O | C6 | N1 | C7 | 1.8° | 173.9° |
| C6 | N1 | C10 | C7 | 153.6° | 179.7° |
| C6 | N1 | C10 | C9 | 156.8° | 129.2° |
| C6 | N1 | C7 | C8 | 152.9° | 129.2° |
| C6 | N1 | C7 | H1 | 86.8° | 9.5° |
| C6 | N1 | C7 | H2 | 32.6° | 111.1° |
| C6 | N1 | C10 | H13 | 83.2° | 111.1° |
| C6 | N1 | C10 | H14 | 36.8° | 9.4° |
| N1 | C10 | C9 | H13 | 120.0° | 119.8° |
| N1 | C10 | C9 | H14 | 120.0° | 119.7° |
| N1 | C10 | C9 | O1 | 51.6° | 52.3° |
| C10 | N1 | C7 | C8 | 0.4° | 50.5° |
| C10 | N1 | C7 | H1 | 119.9° | 170.3° |
| C10 | N1 | C7 | H2 | 120.7° | 69.2° |
| N1 | C10 | C9 | H5 | 172.1° | 67.6° |
| N1 | C10 | C9 | H6 | 68.9° | 172.2° |
| N1 | C10 | H13 | H14 | 120.0° | 120.5° |
| C7 | N1 | C10 | C9 | 49.6° | 50.5° |
| N1 | C7 | C8 | H1 | 120.3° | 119.7° |
| N1 | C7 | C8 | H2 | 120.3° | 119.7° |
| N1 | C7 | C8 | O1 | 53.2° | 52.3° |
| N1 | C7 | H1 | H2 | 119.1° | 120.6° |
| N1 | C7 | C8 | H3 | 173.2° | 67.6° |
| N1 | C7 | C8 | H4 | 66.9° | 172.3° |
| C7 | N1 | C10 | H13 | 70.5° | 69.2° |
| C7 | N1 | C10 | H14 | 169.6° | 170.3° |
| C10 | C9 | O1 | H5 | 120.5° | 119.9° |
| C10 | C9 | O1 | H6 | 120.5° | 119.9° |
| C10 | C9 | O1 | C8 | 1.3° | 62.6° |
| C10 | C9 | H5 | H6 | 118.4° | 120.1° |
| C9 | C10 | H13 | H14 | 120.0° | 120.6° |
| C9 | O1 | C8 | C7 | 53.2° | 62.6° |
| C9 | O1 | C8 | H3 | 173.3° | 57.3° |
| C9 | O1 | C8 | H4 | 66.9° | 177.4° |
| O1 | C9 | H5 | H6 | 118.5° | 120.1° |
| O1 | C9 | C10 | H13 | 68.4° | 67.4° |
| O1 | C9 | C10 | H14 | 171.7° | 172.0° |
| C7 | C8 | O1 | H3 | 120.1° | 119.9° |
| C7 | C8 | O1 | H4 | 120.1° | 120.0° |
| C8 | C7 | H1 | H2 | 119.2° | 120.5° |
| C7 | C8 | H3 | H4 | 119.7° | 120.1° |
| O1 | C8 | C7 | H1 | 67.1° | 172.0° |
| O1 | C8 | C7 | H2 | 173.5° | 67.4° |
| O1 | C8 | H3 | H4 | 119.7° | 120.2° |
| C8 | O1 | C9 | H5 | 119.2° | 57.3° |
| C8 | O1 | C9 | H6 | 121.8° | 177.5° |
| H1 | C7 | C8 | H3 | 53.0° | 52.2° |
| H1 | C7 | C8 | H4 | 172.8° | 67.9° |
| H2 | C7 | C8 | H3 | 66.5° | 172.7° |
| H2 | C7 | C8 | H4 | 53.4° | 52.6° |
| H5 | C9 | C10 | H13 | 52.1° | 172.6° |
| H5 | C9 | C10 | H14 | 67.8° | 52.1° |
| H6 | C9 | C10 | H13 | 171.1° | 52.5° |
| H6 | C9 | C10 | H14 | 51.1° | 68.0° |
| H7 | C1 | C | H12 | 0.1° | 0.2° |
| H8 | C5 | C | H12 | 0.4° | 0.2° |
